PubChemLite - Chrysophanol 1-triglucoside (C33H40O19)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O

InChI

InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3

InChIKey

SOWISUOFXLRAML-UHFFFAOYSA-N

Compound name

1-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	741.22368	254.8
[M+Na]+	763.20562	257.2
[M-H]-	739.20912	249.7
[M+NH4]+	758.25022	255.6
[M+K]+	779.17956	254.4
[M+H-H2O]+	723.21366	249.9
[M+HCOO]-	785.21460	257.1
[M+CH3COO]-	799.23025	260.7
[M+Na-2H]-	761.19107	279.3
[M]+	740.21585	260.7
[M]-	740.21695	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.22368

254.8

[M+Na]+

763.20562

257.2

[M-H]-

739.20912

249.7

[M+NH4]+

758.25022

255.6

[M+K]+

779.17956

254.4

[M+H-H2O]+

723.21366

249.9

[M+HCOO]-

785.21460

257.1

[M+CH3COO]-

799.23025

260.7

[M+Na-2H]-

761.19107

279.3

[M]+

740.21585

260.7

[M]-

740.21695

260.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chrysophanol 1-triglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe